4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine

C22H25FN4O2 — CID 157103553

IUPAC4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1
InChIInChI=1S/C22H25FN4O2/c1-21(2)12-27(6-7-28-21)19-10-17(25-13-26-19)20-15-9-18(29-22(3)4-5-22)16(23)8-14(15)11-24-20/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyAGAQQQMUJPLZJF-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.51
Rot. Bonds4

About 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine

4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine (PubChem CID 157103553) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine
PubChem CID157103553
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1
InChIInChI=1S/C22H25FN4O2/c1-21(2)12-27(6-7-28-21)19-10-17(25-13-26-19)20-15-9-18(29-22(3)4-5-22)16(23)8-14(15)11-24-20/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyAGAQQQMUJPLZJF-UHFFFAOYSA-N
XLogP3.51
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine?
The IUPAC name of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine (CID 157103553) is 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine?
The canonical SMILES for 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine is CC1(C)CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1.
What is the InChIKey of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine?
The InChIKey is AGAQQQMUJPLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-21(2)12-27(6-7-28-21)19-10-17(25-13-26-19)20-15-9-18(29-22(3)4-5-22)16(23)8-14(15)11-24-20/h8-10,13H,4-7,11-12H2,1-3H3.
What are the key properties of 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine?
4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine has a molecular weight of 396.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,2-dimethylmorpholine is sourced from PubChem (CID 157103553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).